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

C25H25ClN6O2 — CID 177114766

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

(8S)-3-(benzylamino)-1-chloro-8-ethyl-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 177114766) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is (8S)-3-(benzylamino)-1-chloro-8-ethyl-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: (8S)-3-(benzylamino)-1-chloro-8-ethyl-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
• PubChem CID: 177114766
• Molecular Formula: C25H25ClN6O2
• Molecular Weight: 476.97 g/mol
• Exact Mass: 476.17
• IUPAC Name: (8S)-3-(benzylamino)-1-chloro-8-ethyl-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
• SMILES: CC[C@H]1CC(C(=O)NCc2cc3cnccc3[nH]2)n2c1c(Cl)nc(NCc1ccccc1)c2=O
• InChI: InChI=1S/C25H25ClN6O2/c1-2-16-11-20(24(33)29-14-18-10-17-13-27-9-8-19(17)30-18)32-21(16)22(26)31-23(25(32)34)28-12-15-6-4-3-5-7-15/h3-10,13,16,20,30H,2,11-12,14H2,1H3,(H,28,31)(H,29,33)/t16-,20?/m0/s1
• InChIKey: KAMMSBJJQSQYMH-DJZRFWRSSA-N
• XLogP: 4.14
• TPSA: 104.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.97
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8S)-3-(benzylamino)-1-chloro-8-ethyl-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 (8S)-3-(benzylamino)-1-chloro-8-ethyl-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (CID 177114766) is (8S)-3-(benzylamino)-1-chloro-8-ethyl-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 (8S)-3-(benzylamino)-1-chloro-8-ethyl-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 (8S)-3-(benzylamino)-1-chloro-8-ethyl-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide is CC[C@H]1CC(C(=O)NCc2cc3cnccc3[nH]2)n2c1c(Cl)nc(NCc1ccccc1)c2=O.

What is the InChIKey of (8S)-3-(benzylamino)-1-chloro-8-ethyl-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 KAMMSBJJQSQYMH-DJZRFWRSSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-2-16-11-20(24(33)29-14-18-10-17-13-27-9-8-19(17)30-18)32-21(16)22(26)31-23(25(32)34)28-12-15-6-4-3-5-7-15/h3-10,13,16,20,30H,2,11-12,14H2,1H3,(H,28,31)(H,29,33)/t16-,20?/m0/s1.

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

(8S)-3-(benzylamino)-1-chloro-8-ethyl-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 476.97 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-3-(benzylamino)-1-chloro-8-ethyl-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 177114766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).