(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

C25H26N6O3 — CID 170185319

IUPAC(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
SMILESCc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(C=O)cc31)NC2=O
InChIInChI=1S/C25H26N6O3/c1-15-5-4-8-34-24-19(12-26-30(24)3)21-11-18(9-16(2)27-21)23(33)29-25-28-20-7-6-17(14-32)10-22(20)31(25)13-15/h6-7,9-12,14-15H,4-5,8,13H2,1-3H3,(H,28,29,33)/t15-/m1/s1
InChIKeyUZHYSBUKPIPGHA-OAHLLOKOSA-N
MW458.52 g/mol
LogP4.01
Rot. Bonds1

About (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

(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 (PubChem CID 170185319) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170185319
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name(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
SMILESCc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(C=O)cc31)NC2=O
InChIInChI=1S/C25H26N6O3/c1-15-5-4-8-34-24-19(12-26-30(24)3)21-11-18(9-16(2)27-21)23(33)29-25-28-20-7-6-17(14-32)10-22(20)31(25)13-15/h6-7,9-12,14-15H,4-5,8,13H2,1-3H3,(H,28,29,33)/t15-/m1/s1
InChIKeyUZHYSBUKPIPGHA-OAHLLOKOSA-N
XLogP4.01
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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)-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
(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
(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
(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)-5,11,16-trimethyl-7-oxa-4,5,13,20,22,27,28-heptazapentacyclo[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 156529139
(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
(3R)-3-[2,6-difluoro-4-[4-[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]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 170185133
(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
(3R)-3-[4-[4-[(2R,5R)-2,5-dimethyl-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]piperazin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
CID 170185180
(3R)-3-[2,6-difluoro-4-[4-[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-nonaene-16-carbonyl]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 170185548

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(C=O)cc31)NC2=O.
What is the InChIKey of (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?
The InChIKey is UZHYSBUKPIPGHA-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-15-5-4-8-34-24-19(12-26-30(24)3)21-11-18(9-16(2)27-21)23(33)29-25-28-20-7-6-17(14-32)10-22(20)31(25)13-15/h6-7,9-12,14-15H,4-5,8,13H2,1-3H3,(H,28,29,33)/t15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.52 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170185319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).