N-[(2S)-1-[[(6R,7S,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C27H29N5O5 — CID 166893647

IUPACN-[(2S)-1-[[(6R,7S,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC3CC3)C(=O)N[C@@]3(C#N)CC4CC[C@H]3[C@H]3C(=O)NC(=O)C43)cc12
InChIInChI=1S/C27H29N5O5/c1-37-20-4-2-3-17-15(20)10-19(29-17)23(33)30-18(9-13-5-6-13)24(34)32-27(12-28)11-14-7-8-16(27)22-21(14)25(35)31-26(22)36/h2-4,10,13-14,16,18,21-22,29H,5-9,11H2,1H3,(H,30,33)(H,32,34)(H,31,35,36)/t14?,16-,18-,21?,22+,27+/m0/s1
InChIKeySWNZZEKMTZHUEK-PUEJVSQHSA-N
MW503.56 g/mol
LogP1.77
Rot. Bonds7

About N-[(2S)-1-[[(6R,7S,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[[(6R,7S,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 166893647) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is N-[(2S)-1-[[(6R,7S,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(6R,7S,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
PubChem CID166893647
Molecular FormulaC27H29N5O5
Molecular Weight503.56 g/mol
Exact Mass503.22
IUPAC NameN-[(2S)-1-[[(6R,7S,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC3CC3)C(=O)N[C@@]3(C#N)CC4CC[C@H]3[C@H]3C(=O)NC(=O)C43)cc12
InChIInChI=1S/C27H29N5O5/c1-37-20-4-2-3-17-15(20)10-19(29-17)23(33)30-18(9-13-5-6-13)24(34)32-27(12-28)11-14-7-8-16(27)22-21(14)25(35)31-26(22)36/h2-4,10,13-14,16,18,21-22,29H,5-9,11H2,1H3,(H,30,33)(H,32,34)(H,31,35,36)/t14?,16-,18-,21?,22+,27+/m0/s1
InChIKeySWNZZEKMTZHUEK-PUEJVSQHSA-N
XLogP1.77
TPSA153.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(6R,7S,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[(1S,2S,6R,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167076962
N-[(2S)-1-[[(2S,6R,7R,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166845401
N-[(2S)-1-[[(3aS,4S,5S)-5-cyano-4-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindol-5-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 174028079
N-[1-[[(2S,6R)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indene-2-carboxamide
CID 158163531
N-[1-[(8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl)amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indene-2-carboxamide
CID 158163532
benzyl N-[1-[[(2S,6R)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate
CID 167543705
N-[(2S)-1-[[(6S,8S)-8-cyano-5-oxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]amino]-3-cyclopropyl-1-hydroxypropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166893447
N-[(2S)-1-[[2-cyano-1-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166749644
N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166749460
N-[(2S)-1-[[(2S)-4-cyano-3-hydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166893601
N-[(2S)-1-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 158954933
N-[1-[[1-cyano-2-(2-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167077021

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(6R,7S,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(6R,7S,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 166893647) is N-[(2S)-1-[[(6R,7S,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(6R,7S,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(6R,7S,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](CC3CC3)C(=O)N[C@@]3(C#N)CC4CC[C@H]3[C@H]3C(=O)NC(=O)C43)cc12.
What is the InChIKey of N-[(2S)-1-[[(6R,7S,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The InChIKey is SWNZZEKMTZHUEK-PUEJVSQHSA-N. The full InChI is InChI=1S/C27H29N5O5/c1-37-20-4-2-3-17-15(20)10-19(29-17)23(33)30-18(9-13-5-6-13)24(34)32-27(12-28)11-14-7-8-16(27)22-21(14)25(35)31-26(22)36/h2-4,10,13-14,16,18,21-22,29H,5-9,11H2,1H3,(H,30,33)(H,32,34)(H,31,35,36)/t14?,16-,18-,21?,22+,27+/m0/s1.
What are the key properties of N-[(2S)-1-[[(6R,7S,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
N-[(2S)-1-[[(6R,7S,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 503.56 g/mol, XLogP of 1.77, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(6R,7S,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 166893647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).