(3R)-1-[6-[[8-[(1S,2S)-2-hydroxycyclopentyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol

C23H25N7O2 — CID 58299695

IUPAC(3R)-1-[6-[[8-[(1S,2S)-2-hydroxycyclopentyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCC[C@@H]5O)c4n3)nc2)C1
InChIInChI=1S/C23H25N7O2/c31-15-7-9-29(13-15)14-4-5-21(25-10-14)27-23-26-11-17-16-6-8-24-12-19(16)30(22(17)28-23)18-2-1-3-20(18)32/h4-6,8,10-12,15,18,20,31-32H,1-3,7,9,13H2,(H,25,26,27,28)/t15-,18+,20+/m1/s1
InChIKeyQZJPNTCMIUBDAM-BPAFIMBUSA-N
MW431.50 g/mol
LogP2.78
Rot. Bonds4

About (3R)-1-[6-[[8-[(1S,2S)-2-hydroxycyclopentyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol

(3R)-1-[6-[[8-[(1S,2S)-2-hydroxycyclopentyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol (PubChem CID 58299695) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is (3R)-1-[6-[[8-[(1S,2S)-2-hydroxycyclopentyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[6-[[8-[(1S,2S)-2-hydroxycyclopentyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol
PubChem CID58299695
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name(3R)-1-[6-[[8-[(1S,2S)-2-hydroxycyclopentyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCC[C@@H]5O)c4n3)nc2)C1
InChIInChI=1S/C23H25N7O2/c31-15-7-9-29(13-15)14-4-5-21(25-10-14)27-23-26-11-17-16-6-8-24-12-19(16)30(22(17)28-23)18-2-1-3-20(18)32/h4-6,8,10-12,15,18,20,31-32H,1-3,7,9,13H2,(H,25,26,27,28)/t15-,18+,20+/m1/s1
InChIKeyQZJPNTCMIUBDAM-BPAFIMBUSA-N
XLogP2.78
TPSA112.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[6-[[8-[(1S,2S)-2-hydroxycyclopentyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[[8-[(1S,2S)-2-hydroxycyclopentyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[6-[[8-[(1S,2S)-2-hydroxycyclopentyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol (CID 58299695) is (3R)-1-[6-[[8-[(1S,2S)-2-hydroxycyclopentyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[6-[[8-[(1S,2S)-2-hydroxycyclopentyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[6-[[8-[(1S,2S)-2-hydroxycyclopentyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol is O[C@@H]1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCC[C@@H]5O)c4n3)nc2)C1.
What is the InChIKey of (3R)-1-[6-[[8-[(1S,2S)-2-hydroxycyclopentyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol?
The InChIKey is QZJPNTCMIUBDAM-BPAFIMBUSA-N. The full InChI is InChI=1S/C23H25N7O2/c31-15-7-9-29(13-15)14-4-5-21(25-10-14)27-23-26-11-17-16-6-8-24-12-19(16)30(22(17)28-23)18-2-1-3-20(18)32/h4-6,8,10-12,15,18,20,31-32H,1-3,7,9,13H2,(H,25,26,27,28)/t15-,18+,20+/m1/s1.
What are the key properties of (3R)-1-[6-[[8-[(1S,2S)-2-hydroxycyclopentyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol?
(3R)-1-[6-[[8-[(1S,2S)-2-hydroxycyclopentyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol has a molecular weight of 431.50 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[[8-[(1S,2S)-2-hydroxycyclopentyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 58299695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).