(6S)-1-chloro-3-(4-methoxybutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide

About (6S)-1-chloro-3-(4-methoxybutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide

(6S)-1-chloro-3-(4-methoxybutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 177114876) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is (6S)-1-chloro-3-(4-methoxybutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name	(6S)-1-chloro-3-(4-methoxybutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
PubChem CID	177114876
Molecular Formula	C21H25ClN6O3
Molecular Weight	444.92 g/mol
Exact Mass	444.17
IUPAC Name	(6S)-1-chloro-3-(4-methoxybutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES	COCCCCNc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1cc3cnccc3[nH]1)CC2
InChI	InChI=1S/C21H25ClN6O3/c1-31-9-3-2-7-24-19-21(30)28-16(18(22)27-19)4-5-17(28)20(29)25-12-14-10-13-11-23-8-6-15(13)26-14/h6,8,10-11,17,26H,2-5,7,9,12H2,1H3,(H,24,27)(H,25,29)/t17-/m0/s1
InChIKey	YRCZSHPWDVFLCV-KRWDZBQOSA-N
XLogP	2.42
TPSA	113.93 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.92
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S)-1-chloro-3-(4-methoxybutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

The IUPAC name of (6S)-1-chloro-3-(4-methoxybutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (CID 177114876) is (6S)-1-chloro-3-(4-methoxybutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide.

What is the SMILES notation for (6S)-1-chloro-3-(4-methoxybutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

The canonical SMILES for (6S)-1-chloro-3-(4-methoxybutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide is COCCCCNc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1cc3cnccc3[nH]1)CC2.

What is the InChIKey of (6S)-1-chloro-3-(4-methoxybutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

The InChIKey is YRCZSHPWDVFLCV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25ClN6O3/c1-31-9-3-2-7-24-19-21(30)28-16(18(22)27-19)4-5-17(28)20(29)25-12-14-10-13-11-23-8-6-15(13)26-14/h6,8,10-11,17,26H,2-5,7,9,12H2,1H3,(H,24,27)(H,25,29)/t17-/m0/s1.

What are the key properties of (6S)-1-chloro-3-(4-methoxybutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

(6S)-1-chloro-3-(4-methoxybutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 444.92 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1-chloro-3-(4-methoxybutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 177114876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).