[(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate

C31H32ClN7O4 — CID 175014032

IUPAC[(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate
SMILESNC(=O)O[C@@H]1CCCN(C(=O)c2cc3c4c(c2)C(N)[C@](N)(c2cc5cccc(Cl)c5n2Cc2cncnc2)C4CCO3)C1
InChIInChI=1S/C31H32ClN7O4/c32-23-5-1-3-18-11-25(39(27(18)23)14-17-12-36-16-37-13-17)31(35)22-6-8-42-24-10-19(9-21(26(22)24)28(31)33)29(40)38-7-2-4-20(15-38)43-30(34)41/h1,3,5,9-13,16,20,22,28H,2,4,6-8,14-15,33,35H2,(H2,34,41)/t20-,22?,28?,31-/m1/s1
InChIKeyGXLYWNXGGDGGGV-IQHVNEMJSA-N
MW602.10 g/mol
LogP3.57
Rot. Bonds5

About [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate

[(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate (PubChem CID 175014032) has the molecular formula C31H32ClN7O4 and a molecular weight of 602.10 g/mol. Its IUPAC name is [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate
PubChem CID175014032
Molecular FormulaC31H32ClN7O4
Molecular Weight602.10 g/mol
Exact Mass601.22
IUPAC Name[(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate
SMILESNC(=O)O[C@@H]1CCCN(C(=O)c2cc3c4c(c2)C(N)[C@](N)(c2cc5cccc(Cl)c5n2Cc2cncnc2)C4CCO3)C1
InChIInChI=1S/C31H32ClN7O4/c32-23-5-1-3-18-11-25(39(27(18)23)14-17-12-36-16-37-13-17)31(35)22-6-8-42-24-10-19(9-21(26(22)24)28(31)33)29(40)38-7-2-4-20(15-38)43-30(34)41/h1,3,5,9-13,16,20,22,28H,2,4,6-8,14-15,33,35H2,(H2,34,41)/t20-,22?,28?,31-/m1/s1
InChIKeyGXLYWNXGGDGGGV-IQHVNEMJSA-N
XLogP3.57
TPSA164.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.10
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate?
The IUPAC name of [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate (CID 175014032) is [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate.
What is the SMILES notation for [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate?
The canonical SMILES for [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate is NC(=O)O[C@@H]1CCCN(C(=O)c2cc3c4c(c2)C(N)[C@](N)(c2cc5cccc(Cl)c5n2Cc2cncnc2)C4CCO3)C1.
What is the InChIKey of [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate?
The InChIKey is GXLYWNXGGDGGGV-IQHVNEMJSA-N. The full InChI is InChI=1S/C31H32ClN7O4/c32-23-5-1-3-18-11-25(39(27(18)23)14-17-12-36-16-37-13-17)31(35)22-6-8-42-24-10-19(9-21(26(22)24)28(31)33)29(40)38-7-2-4-20(15-38)43-30(34)41/h1,3,5,9-13,16,20,22,28H,2,4,6-8,14-15,33,35H2,(H2,34,41)/t20-,22?,28?,31-/m1/s1.
What are the key properties of [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate?
[(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate has a molecular weight of 602.10 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate is sourced from PubChem (CID 175014032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).