(1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol

C27H32N6O3 — CID 166596010

IUPAC(1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
SMILESCO/N=C1\N=CN=C2C1C=CN2[C@@H]1C[C@H](CCc2ccc3ccc(NCC4CC4)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H32N6O3/c1-36-32-26-20-10-11-33(27(20)30-15-29-26)22-13-19(24(34)25(22)35)7-5-16-4-6-18-8-9-23(31-21(18)12-16)28-14-17-2-3-17/h4,6,8-12,15,17,19-20,22,24-25,34-35H,2-3,5,7,13-14H2,1H3,(H,28,31)/b32-26-/t19-,20?,22+,24+,25-/m0/s1
InChIKeySIZFBPJWJPEVHI-CHJDMXBQSA-N
MW488.59 g/mol
LogP2.95
Rot. Bonds8

About (1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol

(1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol (PubChem CID 166596010) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
PubChem CID166596010
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name(1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
SMILESCO/N=C1\N=CN=C2C1C=CN2[C@@H]1C[C@H](CCc2ccc3ccc(NCC4CC4)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H32N6O3/c1-36-32-26-20-10-11-33(27(20)30-15-29-26)22-13-19(24(34)25(22)35)7-5-16-4-6-18-8-9-23(31-21(18)12-16)28-14-17-2-3-17/h4,6,8-12,15,17,19-20,22,24-25,34-35H,2-3,5,7,13-14H2,1H3,(H,28,31)/b32-26-/t19-,20?,22+,24+,25-/m0/s1
InChIKeySIZFBPJWJPEVHI-CHJDMXBQSA-N
XLogP2.95
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol (CID 166596010) is (1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol is CO/N=C1\N=CN=C2C1C=CN2[C@@H]1C[C@H](CCc2ccc3ccc(NCC4CC4)nc3c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The InChIKey is SIZFBPJWJPEVHI-CHJDMXBQSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-36-32-26-20-10-11-33(27(20)30-15-29-26)22-13-19(24(34)25(22)35)7-5-16-4-6-18-8-9-23(31-21(18)12-16)28-14-17-2-3-17/h4,6,8-12,15,17,19-20,22,24-25,34-35H,2-3,5,7,13-14H2,1H3,(H,28,31)/b32-26-/t19-,20?,22+,24+,25-/m0/s1.
What are the key properties of (1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol has a molecular weight of 488.59 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 166596010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).