(11S)-11-cyclopropyl-16-[4-(dimethylamino)but-1-enyl]-5,26-dimethyl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one

C32H39N7O2 — CID 175680462

IUPAC(11S)-11-cyclopropyl-16-[4-(dimethylamino)but-1-enyl]-5,26-dimethyl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
SMILESCc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C1CC1)Cn1c(nc3ccc(C=CCCN(C)C)cc31)NC2=O
InChIInChI=1S/C32H39N7O2/c1-21-16-25-18-28(34-21)26-19-33-38(4)31(26)41-15-7-9-24(23-11-12-23)20-39-29-17-22(8-5-6-14-37(2)3)10-13-27(29)35-32(39)36-30(25)40/h5,8,10,13,16-19,23-24H,6-7,9,11-12,14-15,20H2,1-4H3,(H,35,36,40)/t24-/m1/s1
InChIKeyGVBCBAVSOLEFFL-XMMPIXPASA-N
MW553.71 g/mol
LogP5.56
Rot. Bonds5

About (11S)-11-cyclopropyl-16-[4-(dimethylamino)but-1-enyl]-5,26-dimethyl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one

(11S)-11-cyclopropyl-16-[4-(dimethylamino)but-1-enyl]-5,26-dimethyl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one (PubChem CID 175680462) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is (11S)-11-cyclopropyl-16-[4-(dimethylamino)but-1-enyl]-5,26-dimethyl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one.

Molecular Properties

Compound Name(11S)-11-cyclopropyl-16-[4-(dimethylamino)but-1-enyl]-5,26-dimethyl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
PubChem CID175680462
Molecular FormulaC32H39N7O2
Molecular Weight553.71 g/mol
Exact Mass553.32
IUPAC Name(11S)-11-cyclopropyl-16-[4-(dimethylamino)but-1-enyl]-5,26-dimethyl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
SMILESCc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C1CC1)Cn1c(nc3ccc(C=CCCN(C)C)cc31)NC2=O
InChIInChI=1S/C32H39N7O2/c1-21-16-25-18-28(34-21)26-19-33-38(4)31(26)41-15-7-9-24(23-11-12-23)20-39-29-17-22(8-5-6-14-37(2)3)10-13-27(29)35-32(39)36-30(25)40/h5,8,10,13,16-19,23-24H,6-7,9,11-12,14-15,20H2,1-4H3,(H,35,36,40)/t24-/m1/s1
InChIKeyGVBCBAVSOLEFFL-XMMPIXPASA-N
XLogP5.56
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (11S)-11-cyclopropyl-16-[4-(dimethylamino)but-1-enyl]-5,26-dimethyl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one with MolForge

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Related Compounds

(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaene-16-carbaldehyde
CID 170185319
(11R)-11-ethyl-5,26-dimethyl-16-(4-methylpiperazin-1-yl)-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
CID 155444952
(11R)-5,11,26-trimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
CID 139600318
(11R)-5,11,26-trimethyl-16-(4-oxopiperidin-1-yl)-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
CID 170185638
(11R)-17-(methoxymethyl)-5,11,26-trimethyl-16-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
CID 170184616
(11R)-5-cyclopropyl-11,26-dimethyl-16-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
CID 170184607
tert-butyl N-[2-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl)oxy]ethyl]carbamate
CID 167098376
(9S,12R)-17-bromo-5,18,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one
CID 176725223
(3R)-3-[2,6-difluoro-4-[2-[3-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]phenyl]piperidine-2,6-dione
CID 170184977
3-[3-oxo-6-[(3S)-3-[[4-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170184960
N-[2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl]-5,26-dimethyl-23-oxo-N-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaene-16-carboxamide
CID 170185519
(3R)-3-[2,6-difluoro-4-[2-[(3S)-3-methyl-4-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione
CID 170184989

Frequently Asked Questions

What is the IUPAC name of (11S)-11-cyclopropyl-16-[4-(dimethylamino)but-1-enyl]-5,26-dimethyl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one?
The IUPAC name of (11S)-11-cyclopropyl-16-[4-(dimethylamino)but-1-enyl]-5,26-dimethyl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one (CID 175680462) is (11S)-11-cyclopropyl-16-[4-(dimethylamino)but-1-enyl]-5,26-dimethyl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one.
What is the SMILES notation for (11S)-11-cyclopropyl-16-[4-(dimethylamino)but-1-enyl]-5,26-dimethyl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one?
The canonical SMILES for (11S)-11-cyclopropyl-16-[4-(dimethylamino)but-1-enyl]-5,26-dimethyl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one is Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C1CC1)Cn1c(nc3ccc(C=CCCN(C)C)cc31)NC2=O.
What is the InChIKey of (11S)-11-cyclopropyl-16-[4-(dimethylamino)but-1-enyl]-5,26-dimethyl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one?
The InChIKey is GVBCBAVSOLEFFL-XMMPIXPASA-N. The full InChI is InChI=1S/C32H39N7O2/c1-21-16-25-18-28(34-21)26-19-33-38(4)31(26)41-15-7-9-24(23-11-12-23)20-39-29-17-22(8-5-6-14-37(2)3)10-13-27(29)35-32(39)36-30(25)40/h5,8,10,13,16-19,23-24H,6-7,9,11-12,14-15,20H2,1-4H3,(H,35,36,40)/t24-/m1/s1.
What are the key properties of (11S)-11-cyclopropyl-16-[4-(dimethylamino)but-1-enyl]-5,26-dimethyl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one?
(11S)-11-cyclopropyl-16-[4-(dimethylamino)but-1-enyl]-5,26-dimethyl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one has a molecular weight of 553.71 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-cyclopropyl-16-[4-(dimethylamino)but-1-enyl]-5,26-dimethyl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one is sourced from PubChem (CID 175680462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).