N-[3-[4-[5-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide

C46H50ClN9O6 — CID 176559007

IUPACN-[3-[4-[5-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCO[C@]1(c2cc(-c3ccc(CN4CCC5(CC4)CCN(C(=O)c4ccc(Cl)c(N6CCC(=O)NC6=O)c4)CC5)cn3)cc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIInChI=1S/C46H50ClN9O6/c1-29(57)50-41-23-33-34(27-53(2)39(33)25-49-41)37-20-32(22-40(51-37)46(61-3)13-19-62-28-46)36-7-4-30(24-48-36)26-54-15-9-45(10-16-54)11-17-55(18-12-45)43(59)31-5-6-35(47)38(21-31)56-14-8-42(58)52-44(56)60/h4-7,20-25,27H,8-19,26,28H2,1-3H3,(H,49,50,57)(H,52,58,60)/t46-/m1/s1
InChIKeyRFANAKPRMOROJP-YACUFSJGSA-N
MW860.42 g/mol
LogP6.54
Rot. Bonds9

About N-[3-[4-[5-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide

N-[3-[4-[5-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide (PubChem CID 176559007) has the molecular formula C46H50ClN9O6 and a molecular weight of 860.42 g/mol. Its IUPAC name is N-[3-[4-[5-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[5-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
PubChem CID176559007
Molecular FormulaC46H50ClN9O6
Molecular Weight860.42 g/mol
Exact Mass859.36
IUPAC NameN-[3-[4-[5-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCO[C@]1(c2cc(-c3ccc(CN4CCC5(CC4)CCN(C(=O)c4ccc(Cl)c(N6CCC(=O)NC6=O)c4)CC5)cn3)cc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIInChI=1S/C46H50ClN9O6/c1-29(57)50-41-23-33-34(27-53(2)39(33)25-49-41)37-20-32(22-40(51-37)46(61-3)13-19-62-28-46)36-7-4-30(24-48-36)26-54-15-9-45(10-16-54)11-17-55(18-12-45)43(59)31-5-6-35(47)38(21-31)56-14-8-42(58)52-44(56)60/h4-7,20-25,27H,8-19,26,28H2,1-3H3,(H,49,50,57)(H,52,58,60)/t46-/m1/s1
InChIKeyRFANAKPRMOROJP-YACUFSJGSA-N
XLogP6.54
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.42
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[3-[4-[5-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[5-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The IUPAC name of N-[3-[4-[5-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide (CID 176559007) is N-[3-[4-[5-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide.
What is the SMILES notation for N-[3-[4-[5-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The canonical SMILES for N-[3-[4-[5-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide is CO[C@]1(c2cc(-c3ccc(CN4CCC5(CC4)CCN(C(=O)c4ccc(Cl)c(N6CCC(=O)NC6=O)c4)CC5)cn3)cc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1.
What is the InChIKey of N-[3-[4-[5-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The InChIKey is RFANAKPRMOROJP-YACUFSJGSA-N. The full InChI is InChI=1S/C46H50ClN9O6/c1-29(57)50-41-23-33-34(27-53(2)39(33)25-49-41)37-20-32(22-40(51-37)46(61-3)13-19-62-28-46)36-7-4-30(24-48-36)26-54-15-9-45(10-16-54)11-17-55(18-12-45)43(59)31-5-6-35(47)38(21-31)56-14-8-42(58)52-44(56)60/h4-7,20-25,27H,8-19,26,28H2,1-3H3,(H,49,50,57)(H,52,58,60)/t46-/m1/s1.
What are the key properties of N-[3-[4-[5-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
N-[3-[4-[5-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide has a molecular weight of 860.42 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[5-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide is sourced from PubChem (CID 176559007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).