15-[1-(1-hydroxyprop-2-enyl)piperidin-3-yl]oxy-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

C31H37N7O4 — CID 167098163

IUPAC15-[1-(1-hydroxyprop-2-enyl)piperidin-3-yl]oxy-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
SMILESC=CC(O)N1CCCC(Oc2cccc3nc4n(c23)CCCCCOc2c(cnn2C)-c2cc(cc(C)n2)C(=O)N4)C1
InChIInChI=1S/C31H37N7O4/c1-4-27(39)37-13-9-10-22(19-37)42-26-12-8-11-24-28(26)38-14-6-5-7-15-41-30-23(18-32-36(30)3)25-17-21(16-20(2)33-25)29(40)35-31(38)34-24/h4,8,11-12,16-18,22,27,39H,1,5-7,9-10,13-15,19H2,2-3H3,(H,34,35,40)
InChIKeyYOJXQJSRHCHKOI-UHFFFAOYSA-N
MW571.68 g/mol
LogP4.30
Rot. Bonds4

About 15-[1-(1-hydroxyprop-2-enyl)piperidin-3-yl]oxy-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

15-[1-(1-hydroxyprop-2-enyl)piperidin-3-yl]oxy-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 167098163) has the molecular formula C31H37N7O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is 15-[1-(1-hydroxyprop-2-enyl)piperidin-3-yl]oxy-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 Name15-[1-(1-hydroxyprop-2-enyl)piperidin-3-yl]oxy-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 CID167098163
Molecular FormulaC31H37N7O4
Molecular Weight571.68 g/mol
Exact Mass571.29
IUPAC Name15-[1-(1-hydroxyprop-2-enyl)piperidin-3-yl]oxy-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
SMILESC=CC(O)N1CCCC(Oc2cccc3nc4n(c23)CCCCCOc2c(cnn2C)-c2cc(cc(C)n2)C(=O)N4)C1
InChIInChI=1S/C31H37N7O4/c1-4-27(39)37-13-9-10-22(19-37)42-26-12-8-11-24-28(26)38-14-6-5-7-15-41-30-23(18-32-36(30)3)25-17-21(16-20(2)33-25)29(40)35-31(38)34-24/h4,8,11-12,16-18,22,27,39H,1,5-7,9-10,13-15,19H2,2-3H3,(H,34,35,40)
InChIKeyYOJXQJSRHCHKOI-UHFFFAOYSA-N
XLogP4.30
TPSA119.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 15-[1-(1-hydroxyprop-2-enyl)piperidin-3-yl]oxy-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

tert-butyl 3-[(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-15-yl)oxy]pyrrolidine-1-carboxylate
CID 167098374
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-15-yl)amino]-2-oxoethyl]prop-2-enamide
CID 167098334
15-chloro-5,26-dimethyl-10-prop-2-enoyl-7-oxa-4,5,10,13,20,22,27-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 167098237
N-[2-[(27-methyl-24-oxo-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-16-yl)oxy]ethyl]prop-2-enamide
CID 167098262
(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)-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
(3R)-3-[2,6-difluoro-4-[3-[[4-[(5,15,26-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]azetidin-1-yl]phenyl]piperidine-2,6-dione
CID 170185435
(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
(3R)-3-[2,6-difluoro-4-[1-[1-[(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]piperidine-4-carbonyl]azetidin-3-yl]oxyphenyl]piperidine-2,6-dione
CID 170185184
(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
N-[(4S)-1-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]-3,3-difluoropiperidin-4-yl]-N,5,26-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-carboxamide
CID 170185147

Frequently Asked Questions

What is the IUPAC name of 15-[1-(1-hydroxyprop-2-enyl)piperidin-3-yl]oxy-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 15-[1-(1-hydroxyprop-2-enyl)piperidin-3-yl]oxy-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 167098163) is 15-[1-(1-hydroxyprop-2-enyl)piperidin-3-yl]oxy-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 15-[1-(1-hydroxyprop-2-enyl)piperidin-3-yl]oxy-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 15-[1-(1-hydroxyprop-2-enyl)piperidin-3-yl]oxy-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 C=CC(O)N1CCCC(Oc2cccc3nc4n(c23)CCCCCOc2c(cnn2C)-c2cc(cc(C)n2)C(=O)N4)C1.
What is the InChIKey of 15-[1-(1-hydroxyprop-2-enyl)piperidin-3-yl]oxy-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 YOJXQJSRHCHKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O4/c1-4-27(39)37-13-9-10-22(19-37)42-26-12-8-11-24-28(26)38-14-6-5-7-15-41-30-23(18-32-36(30)3)25-17-21(16-20(2)33-25)29(40)35-31(38)34-24/h4,8,11-12,16-18,22,27,39H,1,5-7,9-10,13-15,19H2,2-3H3,(H,34,35,40).
What are the key properties of 15-[1-(1-hydroxyprop-2-enyl)piperidin-3-yl]oxy-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?
15-[1-(1-hydroxyprop-2-enyl)piperidin-3-yl]oxy-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 571.68 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[1-(1-hydroxyprop-2-enyl)piperidin-3-yl]oxy-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 167098163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).