3,5-diamino-6-chloro-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C30H32ClN9O4 — CID 58447632

IUPAC3,5-diamino-6-chloro-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCOc1ccc(OCCn2ccc3c(C(=O)N4CCC5(CC4)CN=C(NC(=O)c4nc(Cl)c(N)nc4N)N5)cccc32)cc1
InChIInChI=1S/C30H32ClN9O4/c1-43-18-5-7-19(8-6-18)44-16-15-39-12-9-20-21(3-2-4-22(20)39)28(42)40-13-10-30(11-14-40)17-34-29(38-30)37-27(41)23-25(32)36-26(33)24(31)35-23/h2-9,12H,10-11,13-17H2,1H3,(H4,32,33,36)(H2,34,37,38,41)
InChIKeyUGNLWXMJODQDPX-UHFFFAOYSA-N
MW618.10 g/mol
LogP2.70
Rot. Bonds7

About 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447632) has the molecular formula C30H32ClN9O4 and a molecular weight of 618.10 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID58447632
Molecular FormulaC30H32ClN9O4
Molecular Weight618.10 g/mol
Exact Mass617.23
IUPAC Name3,5-diamino-6-chloro-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCOc1ccc(OCCn2ccc3c(C(=O)N4CCC5(CC4)CN=C(NC(=O)c4nc(Cl)c(N)nc4N)N5)cccc32)cc1
InChIInChI=1S/C30H32ClN9O4/c1-43-18-5-7-19(8-6-18)44-16-15-39-12-9-20-21(3-2-4-22(20)39)28(42)40-13-10-30(11-14-40)17-34-29(38-30)37-27(41)23-25(32)36-26(33)24(31)35-23/h2-9,12H,10-11,13-17H2,1H3,(H4,32,33,36)(H2,34,37,38,41)
InChIKeyUGNLWXMJODQDPX-UHFFFAOYSA-N
XLogP2.70
TPSA175.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.10
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 58447632) is 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is COc1ccc(OCCn2ccc3c(C(=O)N4CCC5(CC4)CN=C(NC(=O)c4nc(Cl)c(N)nc4N)N5)cccc32)cc1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is UGNLWXMJODQDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN9O4/c1-43-18-5-7-19(8-6-18)44-16-15-39-12-9-20-21(3-2-4-22(20)39)28(42)40-13-10-30(11-14-40)17-34-29(38-30)37-27(41)23-25(32)36-26(33)24(31)35-23/h2-9,12H,10-11,13-17H2,1H3,(H4,32,33,36)(H2,34,37,38,41).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 618.10 g/mol, XLogP of 2.70, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).