(9S)-5-N-(cyclopropylmethyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide

C26H34N6O5 — CID 121352735

About (9S)-5-N-(cyclopropylmethyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide

(9S)-5-N-(cyclopropylmethyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide (PubChem CID 121352735) has the molecular formula C26H34N6O5 and a molecular weight of 510.60 g/mol. Its IUPAC name is (9S)-5-N-(cyclopropylmethyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide.

Molecular Properties

• Compound Name: (9S)-5-N-(cyclopropylmethyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
• PubChem CID: 121352735
• Molecular Formula: C26H34N6O5
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.26
• IUPAC Name: (9S)-5-N-(cyclopropylmethyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
• SMILES: CC1(C)OC[C@H](COc2ccnc(NC(=O)N3C4=C(C=CC(C(=O)NCC5CC5)N4)N4CC[C@H]3C4)c2)O1
• InChI: InChI=1S/C26H34N6O5/c1-26(2)36-15-19(37-26)14-35-18-7-9-27-22(11-18)30-25(34)32-17-8-10-31(13-17)21-6-5-20(29-23(21)32)24(33)28-12-16-3-4-16/h5-7,9,11,16-17,19-20,29H,3-4,8,10,12-15H2,1-2H3,(H,28,33)(H,27,30,34)/t17-,19-,20?/m0/s1
• InChIKey: KDJZVFZCRFTUHJ-CTCAENTCSA-N
• XLogP: 1.76
• TPSA: 117.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9S)-5-N-(cyclopropylmethyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?

The IUPAC name of (9S)-5-N-(cyclopropylmethyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide (CID 121352735) is (9S)-5-N-(cyclopropylmethyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide.

What is the SMILES notation for (9S)-5-N-(cyclopropylmethyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?

The canonical SMILES for (9S)-5-N-(cyclopropylmethyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide is CC1(C)OC[C@H](COc2ccnc(NC(=O)N3C4=C(C=CC(C(=O)NCC5CC5)N4)N4CC[C@H]3C4)c2)O1.

What is the InChIKey of (9S)-5-N-(cyclopropylmethyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?

The InChIKey is KDJZVFZCRFTUHJ-CTCAENTCSA-N. The full InChI is InChI=1S/C26H34N6O5/c1-26(2)36-15-19(37-26)14-35-18-7-9-27-22(11-18)30-25(34)32-17-8-10-31(13-17)21-6-5-20(29-23(21)32)24(33)28-12-16-3-4-16/h5-7,9,11,16-17,19-20,29H,3-4,8,10,12-15H2,1-2H3,(H,28,33)(H,27,30,34)/t17-,19-,20?/m0/s1.

What are the key properties of (9S)-5-N-(cyclopropylmethyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?

(9S)-5-N-(cyclopropylmethyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide has a molecular weight of 510.60 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-N-(cyclopropylmethyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide is sourced from PubChem (CID 121352735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).