N-[2-[2-[2-[2-[3-[4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]pentanamide

About N-[2-[2-[2-[2-[3-[4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]pentanamide

N-[2-[2-[2-[2-[3-[4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]pentanamide (PubChem CID 146479269) has the molecular formula C36H50N6O8S and a molecular weight of 726.90 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[3-[4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]pentanamide.

Molecular Properties

Compound Name	N-[2-[2-[2-[2-[3-[4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]pentanamide
PubChem CID	146479269
Molecular Formula	C36H50N6O8S
Molecular Weight	726.90 g/mol
Exact Mass	726.34
IUPAC Name	N-[2-[2-[2-[2-[3-[4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]pentanamide
SMILES	Cn1cc(-c2ccc(NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC5OC5N[C@@H]43)cc2)c2cc[nH]c2c1=O
InChI	InChI=1S/C36H50N6O8S/c1-42-22-27(26-10-12-38-32(26)36(42)45)24-6-8-25(9-7-24)39-31(44)11-14-46-16-18-48-20-21-49-19-17-47-15-13-37-30(43)5-3-2-4-29-33-28(23-51-29)40-34-35(41-33)50-34/h6-10,12,22,28-29,33-35,38,40-41H,2-5,11,13-21,23H2,1H3,(H,37,43)(H,39,44)/t28-,29-,33-,34?,35?/m0/s1
InChIKey	XPWCTWUDGLIQSQ-BLAMCNNLSA-N
XLogP	2.33
TPSA	169.50 Å²
H-Bond Donors	5
H-Bond Acceptors	12
Rotatable Bonds	22
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.90
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[3-[4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]pentanamide?

The IUPAC name of N-[2-[2-[2-[2-[3-[4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]pentanamide (CID 146479269) is N-[2-[2-[2-[2-[3-[4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]pentanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[3-[4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]pentanamide?

The canonical SMILES for N-[2-[2-[2-[2-[3-[4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]pentanamide is Cn1cc(-c2ccc(NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC5OC5N[C@@H]43)cc2)c2cc[nH]c2c1=O.

What is the InChIKey of N-[2-[2-[2-[2-[3-[4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]pentanamide?

The InChIKey is XPWCTWUDGLIQSQ-BLAMCNNLSA-N. The full InChI is InChI=1S/C36H50N6O8S/c1-42-22-27(26-10-12-38-32(26)36(42)45)24-6-8-25(9-7-24)39-31(44)11-14-46-16-18-48-20-21-49-19-17-47-15-13-37-30(43)5-3-2-4-29-33-28(23-51-29)40-34-35(41-33)50-34/h6-10,12,22,28-29,33-35,38,40-41H,2-5,11,13-21,23H2,1H3,(H,37,43)(H,39,44)/t28-,29-,33-,34?,35?/m0/s1.

What are the key properties of N-[2-[2-[2-[2-[3-[4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]pentanamide?

N-[2-[2-[2-[2-[3-[4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]pentanamide has a molecular weight of 726.90 g/mol, XLogP of 2.33, 22 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[3-[4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]pentanamide is sourced from PubChem (CID 146479269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).