pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate

C32H40N6O4 — CID 164730711

IUPACpentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate
SMILESCCCCCOC(=O)Nc1ccc2ccc(CC[C@@]3(C)CC(n4ccc5c(N)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)cc2n1
InChIInChI=1S/C32H40N6O4/c1-5-6-7-16-40-30(39)37-25-11-10-21-9-8-20(17-23(21)36-25)12-14-32(4)18-24(26-27(32)42-31(2,3)41-26)38-15-13-22-28(33)34-19-35-29(22)38/h8-11,13,15,17,19,24,26-27H,5-7,12,14,16,18H2,1-4H3,(H2,33,34,35)(H,36,37,39)/t24?,26-,27-,32-/m0/s1
InChIKeyCCXZMLZMNYRMAP-YJNPTXNRSA-N
MW572.71 g/mol
LogP6.40
Rot. Bonds9

About pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate

pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate (PubChem CID 164730711) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate.

Molecular Properties

Compound Namepentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate
PubChem CID164730711
Molecular FormulaC32H40N6O4
Molecular Weight572.71 g/mol
Exact Mass572.31
IUPAC Namepentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate
SMILESCCCCCOC(=O)Nc1ccc2ccc(CC[C@@]3(C)CC(n4ccc5c(N)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)cc2n1
InChIInChI=1S/C32H40N6O4/c1-5-6-7-16-40-30(39)37-25-11-10-21-9-8-20(17-23(21)36-25)12-14-32(4)18-24(26-27(32)42-31(2,3)41-26)38-15-13-22-28(33)34-19-35-29(22)38/h8-11,13,15,17,19,24,26-27H,5-7,12,14,16,18H2,1-4H3,(H2,33,34,35)(H,36,37,39)/t24?,26-,27-,32-/m0/s1
InChIKeyCCXZMLZMNYRMAP-YJNPTXNRSA-N
XLogP6.40
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate?
The IUPAC name of pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate (CID 164730711) is pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate.
What is the SMILES notation for pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate?
The canonical SMILES for pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate is CCCCCOC(=O)Nc1ccc2ccc(CC[C@@]3(C)CC(n4ccc5c(N)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)cc2n1.
What is the InChIKey of pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate?
The InChIKey is CCXZMLZMNYRMAP-YJNPTXNRSA-N. The full InChI is InChI=1S/C32H40N6O4/c1-5-6-7-16-40-30(39)37-25-11-10-21-9-8-20(17-23(21)36-25)12-14-32(4)18-24(26-27(32)42-31(2,3)41-26)38-15-13-22-28(33)34-19-35-29(22)38/h8-11,13,15,17,19,24,26-27H,5-7,12,14,16,18H2,1-4H3,(H2,33,34,35)(H,36,37,39)/t24?,26-,27-,32-/m0/s1.
What are the key properties of pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate?
pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate has a molecular weight of 572.71 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate is sourced from PubChem (CID 164730711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).